Abstract
The pharmacological mechanism of 514 compounds contained in a Chinese medicine,Jingzhi Tougu Xiaotong Granule (JZTGXTG) was studied by computational pharmacological methods including analysis of molecular similarity,chemical space,molecular docking,network technology,and the predictions of absorption,distribution,metabolism,excretion and toxicity (ADME/T).Results show that compounds in JZTGXTG have the diverse structural properties and most of these compounds have good drug-like properties in their chemical spaces.The possible action mechanism is illuminated and potential active-molecules of JZTGXTG are found by studying the interactions between 514 compounds of JZTGXTG and 35 drug targets related to osteoarthritis disease and the distribution of 514 compounds in drug-target space.By analyzing network parameters of JZTGXTG compound-target interaction network and drug-target interaction network including network heterogeneity and characteristic path length,the results reveal the molecular mechanism of multi-drugs,multi-targets,and multi-pathways in JZTGXTG.The results are helpful for understanding the complicated mechanism of JZTGXTG.
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